4-(trifluoromethyl)-3H-pyridin-1-ium

C6H5F3N+ — CID 57085904

IUPAC4-(trifluoromethyl)-3H-pyridin-1-ium
SMILESFC(F)(F)C1=CC=[N+]=CC1
InChIInChI=1S/C6H5F3N/c7-6(8,9)5-1-3-10-4-2-5/h1,3-4H,2H2/q+1
InChIKeyZHVCUXKPOOEADL-UHFFFAOYSA-N
MW148.11 g/mol
LogP1.09
Rot. Bonds

About 4-(trifluoromethyl)-3H-pyridin-1-ium

4-(trifluoromethyl)-3H-pyridin-1-ium (PubChem CID 57085904) has the molecular formula C6H5F3N+ and a molecular weight of 148.11 g/mol. Its IUPAC name is 4-(trifluoromethyl)-3H-pyridin-1-ium.

Molecular Properties

Compound Name4-(trifluoromethyl)-3H-pyridin-1-ium
PubChem CID57085904
Molecular FormulaC6H5F3N+
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Name4-(trifluoromethyl)-3H-pyridin-1-ium
SMILESFC(F)(F)C1=CC=[N+]=CC1
InChIInChI=1S/C6H5F3N/c7-6(8,9)5-1-3-10-4-2-5/h1,3-4H,2H2/q+1
InChIKeyZHVCUXKPOOEADL-UHFFFAOYSA-N
XLogP1.09
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-3H-pyridin-1-ium?
The IUPAC name of 4-(trifluoromethyl)-3H-pyridin-1-ium (CID 57085904) is 4-(trifluoromethyl)-3H-pyridin-1-ium.
What is the SMILES notation for 4-(trifluoromethyl)-3H-pyridin-1-ium?
The canonical SMILES for 4-(trifluoromethyl)-3H-pyridin-1-ium is FC(F)(F)C1=CC=[N+]=CC1.
What is the InChIKey of 4-(trifluoromethyl)-3H-pyridin-1-ium?
The InChIKey is ZHVCUXKPOOEADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N/c7-6(8,9)5-1-3-10-4-2-5/h1,3-4H,2H2/q+1.
What are the key properties of 4-(trifluoromethyl)-3H-pyridin-1-ium?
4-(trifluoromethyl)-3H-pyridin-1-ium has a molecular weight of 148.11 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-3H-pyridin-1-ium is sourced from PubChem (CID 57085904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).